5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate

C13H26N6O2 — CID 129073743

IUPAC5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate
SMILESCN[C@@H]1CCN(c2nc(N)nc(N)c2CC2CC2)C1.O.O
InChIInChI=1S/C13H22N6.2H2O/c1-16-9-4-5-19(7-9)12-10(6-8-2-3-8)11(14)17-13(15)18-12;;/h8-9,16H,2-7H2,1H3,(H4,14,15,17,18);2*1H2/t9-;;/m1../s1
InChIKeyAGRXMOQPNVMVJW-KLQYNRQASA-N
MW298.39 g/mol
LogP-1.26
Rot. Bonds4

About 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate

5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate (PubChem CID 129073743) has the molecular formula C13H26N6O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate
PubChem CID129073743
Molecular FormulaC13H26N6O2
Molecular Weight298.39 g/mol
Exact Mass298.21
IUPAC Name5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate
SMILESCN[C@@H]1CCN(c2nc(N)nc(N)c2CC2CC2)C1.O.O
InChIInChI=1S/C13H22N6.2H2O/c1-16-9-4-5-19(7-9)12-10(6-8-2-3-8)11(14)17-13(15)18-12;;/h8-9,16H,2-7H2,1H3,(H4,14,15,17,18);2*1H2/t9-;;/m1../s1
InChIKeyAGRXMOQPNVMVJW-KLQYNRQASA-N
XLogP-1.26
TPSA156.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(cyclopropylmethyl)-6-[3-methyl-3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
CID 67156405
5-(2,2-dimethylpropyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine;hydrochloride
CID 66741052
5-[(4-chlorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
CID 67157443
4-N-(cyclopropylmethyl)-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
CID 91003699
8,9-dichloro-4-[3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 74326567
4-N-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;hydrochloride
CID 162341551
5-cyclohexyl-6-[4-(methylamino)piperidin-1-yl]pyrimidine-2,4-diamine
CID 68550539
11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
CID 44513554
4-[3-(methylamino)pyrrolidin-1-yl]-6-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 24995881
8,9-difluoro-4-[3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 76538136
6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071320
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propan-2-ylpyrimidin-2-amine
CID 53377888

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate?
The IUPAC name of 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate (CID 129073743) is 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate.
What is the SMILES notation for 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate?
The canonical SMILES for 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate is CN[C@@H]1CCN(c2nc(N)nc(N)c2CC2CC2)C1.O.O.
What is the InChIKey of 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate?
The InChIKey is AGRXMOQPNVMVJW-KLQYNRQASA-N. The full InChI is InChI=1S/C13H22N6.2H2O/c1-16-9-4-5-19(7-9)12-10(6-8-2-3-8)11(14)17-13(15)18-12;;/h8-9,16H,2-7H2,1H3,(H4,14,15,17,18);2*1H2/t9-;;/m1../s1.
What are the key properties of 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate?
5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate has a molecular weight of 298.39 g/mol, XLogP of -1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;dihydrate is sourced from PubChem (CID 129073743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).